propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H22BrNO4 — CID 3743013

IUPACpropan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIInChI=1S/C20H22BrNO4/c1-11(2)25-19(24)16-15-8-9-20(26-15)10-22(18(23)17(16)20)12(3)13-4-6-14(21)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3
InChIKeyFGILBJXGENIYJK-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.24
Rot. Bonds4

About propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3743013) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3743013
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namepropan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIInChI=1S/C20H22BrNO4/c1-11(2)25-19(24)16-15-8-9-20(26-15)10-22(18(23)17(16)20)12(3)13-4-6-14(21)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3
InChIKeyFGILBJXGENIYJK-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907332
methyl (1S,5R,6R,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1293030
(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18555993
(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7127546
propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389857
methyl (1S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874809
methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083172
ethyl (1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350464
(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6546586
2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 19181297
(1S,5S,6R,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6957614
propyl (1R,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98144193

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3743013) is propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2.
What is the InChIKey of propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is FGILBJXGENIYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-11(2)25-19(24)16-15-8-9-20(26-15)10-22(18(23)17(16)20)12(3)13-4-6-14(21)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3.
What are the key properties of propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 420.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3743013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).